{"id":"W2057179717","doi":"10.1139/cjc-2014-0243","title":"Molecular dynamics investigation of the effect of solvent adsorption on crystal habits of hexogen","year":2014,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Crystallization and Solubility Studies","field":"Materials Science","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Cyclohexanone; Adsorption; van der Waals force; Solvent; Crystal (programming language); Acetone; Polar; Molecular dynamics; Physical chemistry; Computational chemistry; Organic chemistry; Molecule","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008874297,0.0002473942,0.0003549534,0.0002211579,0.0004312529,0.0003510065,0.0003407638,0.00017146,0.001848354],"category_scores_gemma":[0.0003175975,0.0001913187,0.0002875104,0.000316765,0.000286398,0.0005595912,0.0002037428,0.0003676369,0.0001044513],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005651676,"about_ca_system_score_gemma":0.0006310314,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007064347,"about_ca_topic_score_gemma":0.006472271,"domain_scores_codex":[0.9999477,0.000004866692,0.000001751097,0.000009125319,0.0000174055,0.00001911701],"domain_scores_gemma":[0.9998672,0.00005266231,0.00001944155,0.00001187186,0.00003194295,0.00001691198],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0009894795,0.0004149502,0.02023908,0.0006473397,0.0001780863,0.001047522,0.0009524102,0.3073927,0.6346844,0.0139675,0.00126343,0.018223],"study_design_scores_gemma":[0.00007380093,0.0002369155,0.01038825,0.00002259466,0.00004817717,0.0000861854,0.0002954509,0.8476803,0.1378951,0.001127232,0.002095146,0.00005088097],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.995802,0.0001882131,0.00168844,0.00006769737,0.000008433655,0.00001191161,0.0001459914,0.00003670575,0.002050711],"genre_scores_gemma":[0.9966372,0.0003837509,0.002097551,0.00001799492,0.000003519485,0.00002298817,0.0002552228,0.0000302764,0.0005513874],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007064347,"threshold_uncertainty_score":0.01404643,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005505363280830628,"score_gpt":0.1985235655976072,"score_spread":0.1930182023167766,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}